N-[2-(4-methoxyphenyl)phenyl]-1-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxamide

• ChemBase编号: 515489
• 分子式: C22H25F3N2O2
• 平均质量: 406.4413096
• 单一同位素质量: 406.18681271
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1N(CCCC(F)(F)F)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN1CCCC(F)(F)F
• InChI: InChI=1S/C22H25F3N2O2/c1-29-17-11-9-16(10-12-17)18-6-2-3-7-19(18)26-21(28)20-8-4-14-27(20)15-5-13-22(23,24)25/h2-3,6-7,9-12,20H,4-5,8,13-15H2,1H3,(H,26,28)
• InChIKey: NDENYMAWDOWQKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)phenyl]-1-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)phenyl]-1-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxamide
• 别名: N-(4'-methoxy-2-biphenylyl)-1-(4,4,4-trifluorobutyl)prolinamide

理论计算性质

JChem

• Acid pKa: 12.797524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.802798
• LogD (pH = 7.4): 4.409028
• Log P: 4.723823
• 摩尔折射率: 107.8926 cm^3
• 极化性: 41.45598 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.95
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6